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- ChemComp-BO6: 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole -

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Basic information

EntryDatabase: PDB chemical components / ID: BO6
NameName: 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole

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Chemical information

Composition
Formula: C28H25N3 / Number of atoms: 56 / Formula weight: 403.518 / Formal charge: 2
Others

6jj0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BO6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JJ0
History
Create componentFeb 25, 2019
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[n+]1ccc(C=Cc2ccc3[nH]c4ccc(C=Cc5cc[n+](C)cc5)cc4c3c2)cc1
OpenEye OEToolkits 2.0.6C[n+]1ccc(cc1)C=Cc2ccc3c(c2)c4cc(ccc4[nH]3)C=Cc5cc[n+](cc5)C

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SMILES CANONICAL

CACTVS 3.385C[n+]1ccc(\C=C\c2ccc3[nH]c4ccc(/C=C/c5cc[n+](C)cc5)cc4c3c2)cc1
OpenEye OEToolkits 2.0.6C[n+]1ccc(cc1)/C=C/c2cc3c4c([nH]c3cc2)ccc(c4)/C=C/c5cc[n+](cc5)C

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InChI

InChI 1.03InChI=1S/C28H24N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h3-20H,1-2H3/q+1/p+1

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InChIKey

InChI 1.03LXYNXOVLEQWDLL-UHFFFAOYSA-O

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PDB entries

Showing all 2 items

PDB-6jj0:
NMR structure of the 1:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex

PDB-6o2l:
NMR structure of the 2:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex

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